CID 3064780

Glycine, n-((2-acetyl-7-butoxy-4-benzofuranyl)sulfonyl)-n-methyl-

Structural Information

Molecular Formula
C17H21NO7S
SMILES
CCCCOC1=C2C(=C(C=C1)S(=O)(=O)N(C)CC(=O)O)C=C(O2)C(=O)C
InChI
InChI=1S/C17H21NO7S/c1-4-5-8-24-13-6-7-15(26(22,23)18(3)10-16(20)21)12-9-14(11(2)19)25-17(12)13/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,21)
InChIKey
KYKHAPDPRDRDBV-UHFFFAOYSA-N
Compound name
2-[(2-acetyl-7-butoxy-1-benzofuran-4-yl)sulfonyl-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

383.10388 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11116 186.6
[M+Na]+ 406.09310 193.7
[M-H]- 382.09660 192.2
[M+NH4]+ 401.13770 199.9
[M+K]+ 422.06704 193.4
[M+H-H2O]+ 366.10114 180.6
[M+HCOO]- 428.10208 202.8
[M+CH3COO]- 442.11773 219.4
[M+Na-2H]- 404.07855 188.0
[M]+ 383.10333 198.4
[M]- 383.10443 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe